5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile

C21H18ClFN4O3S — CID 122595956

IUPAC5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(O)CC4)c3)n[nH]2)ccc1F
InChIInChI=1S/C21H18ClFN4O3S/c22-17-3-1-14(10-21(17)31(29,30)27-7-5-16(28)6-8-27)20-11-19(25-26-20)13-2-4-18(23)15(9-13)12-24/h1-4,9-11,16,28H,5-8H2,(H,25,26)
InChIKeyOYKOJCPRJNWALN-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.55
Rot. Bonds4

About 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile

5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 122595956) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile
PubChem CID122595956
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(O)CC4)c3)n[nH]2)ccc1F
InChIInChI=1S/C21H18ClFN4O3S/c22-17-3-1-14(10-21(17)31(29,30)27-7-5-16(28)6-8-27)20-11-19(25-26-20)13-2-4-18(23)15(9-13)12-24/h1-4,9-11,16,28H,5-8H2,(H,25,26)
InChIKeyOYKOJCPRJNWALN-UHFFFAOYSA-N
XLogP3.55
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
CID 122595847
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
1-[2-chloro-5-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594630
1-[2-chloro-5-[5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122595824
2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 162644771
1-[5-[5-(1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
CID 122594613
4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide
CID 130397505
1-[2-chloro-5-(5-thiophen-2-yl-1H-imidazol-2-yl)phenyl]sulfonylpiperidin-4-ol
CID 122594560
5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43255805
3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
CID 53023955
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile (CID 122595956) is 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2cc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(O)CC4)c3)n[nH]2)ccc1F.
What is the InChIKey of 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is OYKOJCPRJNWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c22-17-3-1-14(10-21(17)31(29,30)27-7-5-16(28)6-8-27)20-11-19(25-26-20)13-2-4-18(23)15(9-13)12-24/h1-4,9-11,16,28H,5-8H2,(H,25,26).
What are the key properties of 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile?
5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 460.92 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 122595956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).